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S1C2
Vibrational Frequencies calculated at MP4=FULL/6-31G*
Geometric Data calculated at MP4=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4=FULL/6-31G*
| | hartrees |
| Energy at 0K | -1194.128761 |
| Energy at 298.15K | -1194.131141 |
| HF Energy | -1193.683189 |
| Nuclear repulsion energy | 194.175177 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
2674 |
2571 |
|
|
|
|
| 2 |
A' |
917 |
882 |
|
|
|
|
| 3 |
A' |
489 |
471 |
|
|
|
|
| 4 |
A' |
347 |
333 |
|
|
|
|
| 5 |
A' |
209 |
201 |
|
|
|
|
| 6 |
A" |
2676 |
2573 |
|
|
|
|
| 7 |
A" |
908 |
873 |
|
|
|
|
| 8 |
A" |
492 |
474 |
|
|
|
|
| 9 |
A" |
321 |
309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4516.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4343.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP4=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
-0.053 |
0.843 |
0.000 |
| S2 |
-0.053 |
-0.388 |
1.677 |
| S3 |
-0.053 |
-0.388 |
-1.677 |
| H4 |
1.282 |
-0.529 |
1.832 |
| H5 |
1.282 |
-0.529 |
-1.832 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
S3 |
H4 |
H5 |
| S1 | | 2.0807 | 2.0807 | 2.6495 | 2.6495 |
S2 | 2.0807 | | 3.3541 | 1.3520 | 3.7569 | S3 | 2.0807 | 3.3541 | | 3.7569 | 1.3520 | H4 | 2.6495 | 1.3520 | 3.7569 | | 3.6631 | H5 | 2.6495 | 3.7569 | 1.3520 | 3.6631 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H4 |
98.824 |
|
S1 |
S3 |
H5 |
98.824 |
| S2 |
S1 |
S3 |
107.415 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability